! Pwscf input file created with ciftopw.py ! Compound: K2ZrF6 &control calculation = 'bands' prefix = 'K2ZrF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4369384006458024 celldm(2) = 1.0000000000000002 celldm(3) = 1.0544957240424222 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5002043214565234 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-n-nc.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01041525 0.01041525 0.00000000 1.0 0.02083050 0.02083050 0.00000000 1.0 0.03124574 0.03124574 0.00000000 1.0 0.04166099 0.04166099 0.00000000 1.0 0.05207624 0.05207624 0.00000000 1.0 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